GENERAL INFO

Title: 000107197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -443.209320575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1364 -1.2415 -1.9996 2.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3551 -61.6940 -61.2737 0.5436 -2.1774 1.0023

JOB |

Energies

Energy Value Units
SCF Done: -443.209373963 Eh
Zero-point correction 0.222109 Eh
Thermal correction to Energy 0.231496 Eh
Thermal correction to Enthalpy 0.232440 Eh
Thermal correction to Gibbs Free Energy 0.188285 Eh
Sum of electronic and zero-point Energies -442.987265 Eh
Sum of electronic and thermal Energies -442.977878 Eh
Sum of electronic and thermal Enthalpies -442.976934 Eh
Sum of electronic and thermal Free Energies -443.021089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1424 1.0659 2.0952 2.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2279 -61.8922 -61.2309 -0.7128 2.0894 0.9852

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